ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 20:34:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.42 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 20:34:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.03 1.51 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 0 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 20:34:15 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.03 0.52 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 0 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 20:34:15 Nodes: 1 Procs: 1 Mar07-2024 20:34:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 20:34:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1439.027399999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar07-2024 20:34:16 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar07-2024 20:34:14 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar07-2024 20:34:12 1 1 Hydrogen TZP 1 1 -9.20474419 0.16755895 0.00100000 F 0.03104567 0.00066667 F 0.16755895 0.03104567 0.09706628 0.01000000 F 0.02944339 0.00666667 F Cartesian 1439.027399999999 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AuxInfo=1/1/N:9;1;3;5;7;11;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;4;6;8;12;10/rA:28nO1WOWO1WO1WOWO1WOO1OOOO1O1O1OO1O1O1O3O1O3H/rB:;;;s2;s3;s4;;;s1s9;;s3s11;s2s8;s2;s4s6;s4s10;s8s10;s6;s8;s8;s2s12;s4;s6;s12;s4s6s10;s10;s2s8s12;s9;/rC:3.5658,-1.5978,.2156;.1606,3.6053,1.03;-1.7209,.13,-1.2673;-.065,-3.5403,1.032;.5427,3.555,2.7515;-1.7331,-1.8194,-1.0822;-1.0848,-3.6278,2.4706;1.9373,1.6572,-.964;1.3584,-2.9656,-.7972;1.8594,-1.2109,.3819;-3.1634,.8614,.996;-2.1205,1.6531,-.1802;1.9024,3.1925,.2802;.051,5.2933,.5261;-1.3786,-3.6595,-.364;1.4049,-2.4572,1.8058;1.5221,-.1947,-1.2866;-3.4636,-1.9581,-.7773;3.6964,1.568,-.9281;1.6075,2.3713,-2.5319;-1.7151,3.1644,1.0819;.7016,-5.1358,.9421;-1.4122,-2.1929,-2.7724;-3.1206,2.5616,-1.3084;-.3782,-1.5064,.3448;1.881,.3669,1.2404;-.1117,1.9594,-.2172;2.1297,-3.565,-.7624;/R:/0/N:11,24,5,14,18,23,19,20,7,22,9,1,26,21,3,13,15,17,16,27,25,12,2,6,8,4,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,12.1,13.1,20.3,21.3 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.133 -6.092 -6.068 -6.054 -6.020 -5.952 -5.896 -5.872 -5.772 -5.734 -2.035 -1.985 -1.732 -1.636 -1.484 -1.413 -1.305 -1.105 -1.042 -0.867 A A A A A A A A A A A A A A A A A A A A 0.00000000033945 0.00024827234704 0.00021763792389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 74 1 3.565770 -1.597750 0.215616 -1.720921 0.129963 -1.267253 0.542694 3.555048 2.751544 -1.084833 -3.627757 2.470577 1.358387 -2.965645 -0.797247 -3.163366 0.861365 0.995999 1.902415 3.192461 0.280208 0.051007 5.293297 0.526120 -1.378566 -3.659516 -0.363966 1.404867 -2.457219 1.805809 1.522105 -0.194677 -1.286637 -3.463576 -1.958086 -0.777302 3.696363 1.568001 -0.928054 1.607498 2.371280 -2.531851 -1.715066 3.164431 1.081945 0.701575 -5.135793 0.942135 -1.412232 -2.192891 -2.772362 -3.120582 2.561629 -1.308366 -0.378164 -1.506386 0.344788 1.880999 0.366895 1.240438 -0.111677 1.959418 -0.217240 0.160552 3.605279 1.030003 -0.064996 -3.540259 1.031968 -1.733124 -1.819386 -1.082157 1.937262 1.657250 -0.963979 1.859374 -1.210878 0.381917 -2.120507 1.653144 -0.180186 2.129742 -3.565017 -0.762369 1 3 -3 3.565770 -1.597750 0.215616 Rho 0.3192480E+03 3,-3 2 3 -3 -1.720921 0.129963 -1.267253 Rho 0.3188546E+03 3,-3 3 3 -3 0.542694 3.555048 2.751544 Rho 0.3192143E+03 3,-3 4 3 -3 -1.084833 -3.627757 2.470577 Rho 0.3192060E+03 3,-3 5 3 -3 1.358387 -2.965645 -0.797247 Rho 0.3187779E+03 3,-3 6 3 -3 -3.163366 0.861365 0.995999 Rho 0.3192514E+03 3,-3 7 3 -3 1.902415 3.192461 0.280208 Rho 0.3189331E+03 3,-3 8 3 -3 0.051007 5.293297 0.526120 Rho 0.3192153E+03 3,-3 9 3 -3 -1.378566 -3.659516 -0.363966 Rho 0.3189460E+03 3,-3 10 3 -3 1.404867 -2.457219 1.805809 Rho 0.3189675E+03 3,-3 11 3 -3 1.522105 -0.194677 -1.286637 Rho 0.3189861E+03 3,-3 12 3 -3 -3.463576 -1.958086 -0.777302 Rho 0.3192350E+03 3,-3 13 3 -3 3.696363 1.568001 -0.928054 Rho 0.3192371E+03 3,-3 14 3 -3 1.607498 2.371280 -2.531851 Rho 0.3192415E+03 3,-3 15 3 -3 -1.715066 3.164431 1.081945 Rho 0.3189479E+03 3,-3 16 3 -3 0.701575 -5.135793 0.942135 Rho 0.3191987E+03 3,-3 17 3 -3 -1.412232 -2.192891 -2.772362 Rho 0.3192298E+03 3,-3 18 3 -3 -3.120582 2.561629 -1.308366 Rho 0.3192348E+03 3,-3 19 3 -3 -0.378164 -1.506386 0.344788 Rho 0.3189142E+03 3,-3 20 3 -3 1.880999 0.366895 1.240438 Rho 0.3192067E+03 3,-3 21 3 -3 -0.111677 1.959418 -0.217240 Rho 0.3188391E+03 3,-3 22 3 -3 0.160552 3.605279 1.030003 Rho 0.4361416E+07 3,-3 23 3 -3 -0.064996 -3.540259 1.031968 Rho 0.4361415E+07 3,-3 24 3 -3 -1.733124 -1.819386 -1.082157 Rho 0.4361416E+07 3,-3 25 3 -3 1.937262 1.657250 -0.963979 Rho 0.4361416E+07 3,-3 26 3 -3 1.859374 -1.210878 0.381917 Rho 0.4361415E+07 3,-3 27 3 -3 -2.120507 1.653144 -0.180186 Rho 0.4361416E+07 3,-3 28 3 -3 2.129742 -3.565017 -0.762369 Rho 0.4790626E+00 3,-3 29 3 -1 -2.682394 1.225611 0.458247 Rho 0.2301846E+00 |GRAD(Rho)| 0.6335360E-15 GRAD(Rho)x 0.2398797E-15 GRAD(Rho)y 0.5226939E-15 GRAD(Rho)z -0.2657380E-15 Laplacian 0.8481216E+00 (-1/4)Del**2(Rho)) -0.2120304E+00 Diamond 0.2861063E+01 Metallicity 0.7024501E+01 Ellipticity 0.2700012E-01 Gb(Abramov) 0.3895882E+00 Vb(Abramov) -0.5671460E+00 Hb(Abramov) -0.1775578E+00 Ex_ueg -0.1041886E+00 Ec_ueg -0.1376324E-01 Delta_ex -0.1014093E+00 Delta_ec 0.1905231E-01 Delta_et -0.2638297E+00 Pxc 0.7570060E+01 Qxc -0.5322679E+01 3,-1 30 3 -1 -1.535096 -2.783710 -0.692642 Rho 0.1234235E+00 |GRAD(Rho)| 0.1177599E-14 GRAD(Rho)x 0.4495610E-15 GRAD(Rho)y 0.1057626E-14 GRAD(Rho)z -0.2570237E-15 Laplacian 0.4715234E+00 (-1/4)Del**2(Rho)) -0.1178809E+00 Diamond 0.7613571E+00 Metallicity 0.4471360E+01 Ellipticity 0.6207085E-01 Gb(Abramov) 0.1664352E+00 Vb(Abramov) -0.2149895E+00 Hb(Abramov) -0.4855434E-01 Ex_ueg -0.4538533E-01 Ec_ueg -0.6764634E-02 Delta_ex -0.4836708E-01 Delta_ec 0.1266592E-01 Delta_et -0.1638019E+00 Pxc 0.6709207E+01 Qxc -0.3818678E+01 3,-1 31 3 +1 -0.815661 -2.625989 0.049460 Rho 0.4212028E-01 |GRAD(Rho)| 0.3225759E-11 GRAD(Rho)x -0.1900898E-11 GRAD(Rho)y -0.2500552E-11 GRAD(Rho)z -0.7344061E-12 Laplacian 0.1571065E+00 (-1/4)Del**2(Rho)) -0.3927662E-01 Diamond 0.3236996E-01 Metallicity 0.2236512E+01 Ellipticity -0.2915864E+01 Gb(Abramov) 0.4082485E-01 Vb(Abramov) -0.4237308E-01 Hb(Abramov) -0.1548230E-02 Ex_ueg -0.1082364E-01 Ec_ueg -0.1984181E-02 Delta_ex -0.1072505E-01 Delta_ec 0.1716700E-02 Delta_et -0.1685244E-01 Pxc 0.5454968E+01 Qxc -0.6247480E+01 3,+1 32 3 -1 -1.557991 -2.021712 -1.995651 Rho 0.2299660E+00 |GRAD(Rho)| 0.8612096E-15 GRAD(Rho)x -0.6178597E-16 GRAD(Rho)y 0.1211596E-16 GRAD(Rho)z 0.8589050E-15 Laplacian 0.8388463E+00 (-1/4)Del**2(Rho)) -0.2097116E+00 Diamond 0.2823234E+01 Metallicity 0.7090934E+01 Ellipticity 0.2550334E-01 Gb(Abramov) 0.3876495E+00 Vb(Abramov) -0.5655875E+00 Hb(Abramov) -0.1779380E+00 Ex_ueg -0.1040567E+00 Ec_ueg -0.1374825E-01 Delta_ex -0.1002569E+00 Delta_ec 0.1881588E-01 Delta_et -0.2604055E+00 Pxc 0.7568721E+01 Qxc -0.5328315E+01 3,-1 33 3 -1 -0.760717 -3.590720 0.285499 Rho 0.1537166E+00 |GRAD(Rho)| 0.1336038E-14 GRAD(Rho)x -0.6202450E-15 GRAD(Rho)y 0.1114977E-14 GRAD(Rho)z -0.3963843E-15 Laplacian 0.5665457E+00 (-1/4)Del**2(Rho)) -0.1416364E+00 Diamond 0.1208548E+01 Metallicity 0.5365118E+01 Ellipticity 0.7104197E-01 Gb(Abramov) 0.2210736E+00 Vb(Abramov) -0.3005109E+00 Hb(Abramov) -0.7943721E-01 Ex_ueg -0.6081526E-01 Ec_ueg -0.8681850E-02 Delta_ex -0.6146195E-01 Delta_ec 0.1473801E-01 Delta_et -0.1979285E+00 Pxc 0.7004874E+01 Qxc -0.4170302E+01 3,-1 34 3 -1 0.682112 -3.244361 0.099039 Rho 0.5183792E-01 |GRAD(Rho)| 0.6081671E-13 GRAD(Rho)x -0.2262567E-13 GRAD(Rho)y -0.5452375E-13 GRAD(Rho)z 0.1462573E-13 Laplacian 0.1859804E+00 (-1/4)Del**2(Rho)) -0.4649509E-01 Diamond 0.9428852E-01 Metallicity 0.2670292E+01 Ellipticity 0.7736283E-01 Gb(Abramov) 0.5168930E-01 Vb(Abramov) -0.5688351E-01 Hb(Abramov) -0.5194211E-02 Ex_ueg -0.1427519E-01 Ec_ueg -0.2516716E-02 Delta_ex -0.1525410E-01 Delta_ec 0.5192939E-02 Delta_et -0.5516589E-01 Pxc 0.5672148E+01 Qxc -0.2937469E+01 3,-1 35 3 -1 -0.614904 -3.586828 1.808292 Rho 0.2261547E+00 |GRAD(Rho)| 0.5515497E-15 GRAD(Rho)x 0.2417229E-15 GRAD(Rho)y 0.1798691E-15 GRAD(Rho)z -0.4619785E-15 Laplacian 0.8541200E+00 (-1/4)Del**2(Rho)) -0.2135300E+00 Diamond 0.2797002E+01 Metallicity 0.6772834E+01 Ellipticity 0.1316148E-01 Gb(Abramov) 0.3833872E+00 Vb(Abramov) -0.5532444E+00 Hb(Abramov) -0.1698572E+00 Ex_ueg -0.1017636E+00 Ec_ueg -0.1348728E-01 Delta_ex -0.1015230E+00 Delta_ec 0.1904125E-01 Delta_et -0.2624536E+00 Pxc 0.7545155E+01 Qxc -0.5331737E+01 3,-1 36 3 -1 -0.224693 -2.481070 0.665799 Rho 0.8664817E-01 |GRAD(Rho)| 0.1247376E-11 GRAD(Rho)x 0.6350116E-12 GRAD(Rho)y 0.9396010E-12 GRAD(Rho)z 0.5194787E-12 Laplacian 0.3139718E+00 (-1/4)Del**2(Rho)) -0.7849295E-01 Diamond 0.3165782E+00 Metallicity 0.3723815E+01 Ellipticity 0.4423428E-01 Gb(Abramov) 0.1010442E+00 Vb(Abramov) -0.1235954E+00 Hb(Abramov) -0.2255123E-01 Ex_ueg -0.2831811E-01 Ec_ueg -0.4523614E-02 Delta_ex -0.2935754E-01 Delta_ec 0.8592438E-02 Delta_et -0.1031997E+00 Pxc 0.6260063E+01 Qxc -0.3416671E+01 3,-1 37 3 +1 -0.105791 -0.202343 -1.143369 Rho 0.5496708E-02 |GRAD(Rho)| 0.2294895E-14 GRAD(Rho)x -0.6900111E-15 GRAD(Rho)y -0.1580514E-14 GRAD(Rho)z 0.1514069E-14 Laplacian 0.2143703E-01 (-1/4)Del**2(Rho)) -0.5359257E-02 Diamond 0.5845307E-03 Metallicity 0.5503256E+00 Ellipticity -0.9529328E+01 Gb(Abramov) 0.4064394E-02 Vb(Abramov) -0.2769531E-02 Hb(Abramov) 0.1294863E-02 Ex_ueg -0.7164545E-03 Ec_ueg -0.1683504E-03 Delta_ex -0.1099306E-02 Delta_ec 0.6994634E-03 Delta_et -0.3898400E-02 Pxc 0.4255734E+01 Qxc -0.1571642E+01 3,+1 38 3 -1 -0.104249 -0.166376 -1.165783 Rho 0.5497061E-02 |GRAD(Rho)| 0.3317430E-15 GRAD(Rho)x -0.1056985E-15 GRAD(Rho)y -0.2268700E-15 GRAD(Rho)z 0.2177413E-15 Laplacian 0.2134366E-01 (-1/4)Del**2(Rho)) -0.5335914E-02 Diamond 0.6142154E-03 Metallicity 0.5527922E+00 Ellipticity 0.8202004E+01 Gb(Abramov) 0.4048885E-02 Vb(Abramov) -0.2761855E-02 Hb(Abramov) 0.1287029E-02 Ex_ueg -0.7165159E-03 Ec_ueg -0.1683657E-03 Delta_ex -0.1120866E-02 Delta_ec 0.7434343E-03 Delta_et -0.4125416E-02 Pxc 0.4255712E+01 Qxc -0.1507686E+01 3,-1 39 3 +1 -0.945621 2.536325 0.400046 Rho 0.4535825E-01 |GRAD(Rho)| 0.2590716E-16 GRAD(Rho)x -0.1872432E-16 GRAD(Rho)y 0.1242462E-16 GRAD(Rho)z -0.1289222E-16 Laplacian 0.1867421E+00 (-1/4)Del**2(Rho)) -0.4668552E-01 Diamond 0.4750580E-01 Metallicity 0.2128783E+01 Ellipticity -0.3984298E+01 Gb(Abramov) 0.4768757E-01 Vb(Abramov) -0.4868963E-01 Hb(Abramov) -0.1002053E-02 Ex_ueg -0.1194703E-01 Ec_ueg -0.2159949E-02 Delta_ex -0.1326188E-01 Delta_ec 0.2464867E-02 Delta_et -0.2469656E-01 Pxc 0.5531166E+01 Qxc -0.5380361E+01 3,+1 40 3 -1 0.015976 2.743187 0.376756 Rho 0.1059347E+00 |GRAD(Rho)| 0.1611350E-15 GRAD(Rho)x -0.5702226E-17 GRAD(Rho)y -0.1391302E-15 GRAD(Rho)z -0.8108477E-16 Laplacian 0.3795941E+00 (-1/4)Del**2(Rho)) -0.9489853E-01 Diamond 0.5005881E+00 Metallicity 0.4305503E+01 Ellipticity 0.1024610E+00 Gb(Abramov) 0.1313633E+00 Vb(Abramov) -0.1678281E+00 Hb(Abramov) -0.3646481E-01 Ex_ueg -0.3701996E-01 Ec_ueg -0.5685935E-02 Delta_ex -0.3740714E-01 Delta_ec 0.1029433E-01 Delta_et -0.1291119E+00 Pxc 0.6510795E+01 Qxc -0.3633763E+01 3,-1 41 3 +1 0.984944 2.441543 -0.098164 Rho 0.4029590E-01 |GRAD(Rho)| 0.9658969E-16 GRAD(Rho)x 0.8729718E-16 GRAD(Rho)y -0.3197023E-16 GRAD(Rho)z -0.2620450E-16 Laplacian 0.1649415E+00 (-1/4)Del**2(Rho)) -0.4123538E-01 Diamond 0.3457453E-01 Metallicity 0.1978721E+01 Ellipticity -0.2813048E+01 Gb(Abramov) 0.4108914E-01 Vb(Abramov) -0.4094290E-01 Hb(Abramov) 0.1462385E-03 Ex_ueg -0.1020312E-01 Ec_ueg -0.1885944E-02 Delta_ex -0.1126780E-01 Delta_ec 0.2071686E-02 Delta_et -0.2028851E-01 Pxc 0.5410086E+01 Qxc -0.5438954E+01 3,+1 42 3 +1 -0.069756 0.346543 -1.052690 Rho 0.5042476E-02 |GRAD(Rho)| 0.1340251E-16 GRAD(Rho)x -0.1006924E-16 GRAD(Rho)y -0.7788089E-17 GRAD(Rho)z -0.4193257E-17 Laplacian 0.2060403E-01 (-1/4)Del**2(Rho)) -0.5151009E-02 Diamond 0.3801527E-03 Metallicity 0.4959075E+00 Ellipticity -0.1595467E+01 Gb(Abramov) 0.3859743E-02 Vb(Abramov) -0.2568477E-02 Hb(Abramov) 0.1291266E-02 Ex_ueg -0.6386215E-03 Ec_ueg -0.1487412E-03 Delta_ex -0.9289184E-03 Delta_ec 0.4753208E-03 Delta_et -0.2658031E-02 Pxc 0.4293508E+01 Qxc -0.1954298E+01 3,+1 43 3 -1 0.367158 3.576691 1.960578 Rho 0.2276326E+00 |GRAD(Rho)| 0.2551631E-15 GRAD(Rho)x 0.1114560E-15 GRAD(Rho)y 0.1038496E-15 GRAD(Rho)z 0.2046974E-15 Laplacian 0.8280706E+00 (-1/4)Del**2(Rho)) -0.2070176E+00 Diamond 0.2752218E+01 Metallicity 0.7062145E+01 Ellipticity 0.2077463E-01 Gb(Abramov) 0.3816765E+00 Vb(Abramov) -0.5563354E+00 Hb(Abramov) -0.1746589E+00 Ex_ueg -0.1026513E+00 Ec_ueg -0.1358838E-01 Delta_ex -0.9870297E-01 Delta_ec 0.1862134E-01 Delta_et -0.2575558E+00 Pxc 0.7554341E+01 Qxc -0.5300530E+01 3,-1 44 3 -1 0.101004 4.517330 0.756477 Rho 0.2271454E+00 |GRAD(Rho)| 0.3955902E-15 GRAD(Rho)x 0.4888397E-16 GRAD(Rho)y -0.3431500E-15 GRAD(Rho)z 0.1906570E-15 Laplacian 0.8264099E+00 (-1/4)Del**2(Rho)) -0.2066025E+00 Diamond 0.2744038E+01 Metallicity 0.7051112E+01 Ellipticity 0.2027577E-01 Gb(Abramov) 0.3805312E+00 Vb(Abramov) -0.5544599E+00 Hb(Abramov) -0.1739287E+00 Ex_ueg -0.1023585E+00 Ec_ueg -0.1355504E-01 Delta_ex -0.9847554E-01 Delta_ec 0.1864060E-01 Delta_et -0.2579801E+00 Pxc 0.7551320E+01 Qxc -0.5282853E+01 3,-1 45 3 +1 0.621546 -2.007344 0.890071 Rho 0.3760458E-01 |GRAD(Rho)| 0.6540114E-15 GRAD(Rho)x 0.5634282E-15 GRAD(Rho)y -0.1620492E-15 GRAD(Rho)z -0.2898614E-15 Laplacian 0.1412976E+00 (-1/4)Del**2(Rho)) -0.3532441E-01 Diamond 0.2379684E-01 Metallicity 0.2058478E+01 Ellipticity -0.2623247E+01 Gb(Abramov) 0.3566869E-01 Vb(Abramov) -0.3601298E-01 Hb(Abramov) -0.3442836E-03 Ex_ueg -0.9304780E-02 Ec_ueg -0.1742133E-02 Delta_ex -0.9268984E-02 Delta_ec 0.1424957E-02 Delta_et -0.1371824E-01 Pxc 0.5341029E+01 Qxc -0.6504745E+01 3,+1 46 3 -1 1.678654 -0.671019 -0.499528 Rho 0.1311484E+00 |GRAD(Rho)| 0.2730522E-14 GRAD(Rho)x 0.2529915E-14 GRAD(Rho)y -0.5140541E-15 GRAD(Rho)z 0.8893981E-15 Laplacian 0.4978052E+00 (-1/4)Del**2(Rho)) -0.1244513E+00 Diamond 0.8701010E+00 Metallicity 0.4686251E+01 Ellipticity 0.5109730E-01 Gb(Abramov) 0.1801692E+00 Vb(Abramov) -0.2358871E+00 Hb(Abramov) -0.5571790E-01 Ex_ueg -0.4921179E-01 Ec_ueg -0.7247898E-02 Delta_ex -0.5187712E-01 Delta_ec 0.1329778E-01 Delta_et -0.1739498E+00 Pxc 0.6789802E+01 Qxc -0.3901186E+01 3,-1 47 3 -1 1.868259 -0.361178 0.840784 Rho 0.2103310E+00 |GRAD(Rho)| 0.1985864E-15 GRAD(Rho)x 0.6487171E-16 GRAD(Rho)y -0.1395910E-15 GRAD(Rho)z -0.1254693E-15 Laplacian 0.8140887E+00 (-1/4)Del**2(Rho)) -0.2035222E+00 Diamond 0.2446814E+01 Metallicity 0.6296709E+01 Ellipticity 0.2395200E-01 Gb(Abramov) 0.3492681E+00 Vb(Abramov) -0.4950140E+00 Hb(Abramov) -0.1457459E+00 Ex_ueg -0.9238245E-01 Ec_ueg -0.1241234E-01 Delta_ex -0.9498929E-01 Delta_ec 0.1856938E-01 Delta_et -0.2550789E+00 Pxc 0.7442789E+01 Qxc -0.5115372E+01 3,-1 48 3 +1 1.845795 0.556209 -0.074401 Rho 0.3092529E-01 |GRAD(Rho)| 0.4128411E-13 GRAD(Rho)x -0.1064929E-13 GRAD(Rho)y -0.4725949E-14 GRAD(Rho)z -0.3960601E-13 Laplacian 0.1041086E+00 (-1/4)Del**2(Rho)) -0.2602716E-01 Diamond 0.1173088E-01 Metallicity 0.2016738E+01 Ellipticity -0.1929260E+01 Gb(Abramov) 0.2609977E-01 Vb(Abramov) -0.2617237E-01 Hb(Abramov) -0.7260697E-04 Ex_ueg -0.7169191E-02 Ec_ueg -0.1391433E-02 Delta_ex -0.6322719E-02 Delta_ec 0.8143204E-03 Delta_et -0.7624606E-02 Pxc 0.5152380E+01 Qxc -0.7764412E+01 3,+1 49 3 -1 1.605499 -1.875986 1.130175 Rho 0.1450577E+00 |GRAD(Rho)| 0.1023908E-12 GRAD(Rho)x 0.3253719E-13 GRAD(Rho)y 0.6845448E-13 GRAD(Rho)z -0.6884173E-13 Laplacian 0.5394682E+00 (-1/4)Del**2(Rho)) -0.1348671E+00 Diamond 0.1061926E+01 Metallicity 0.5115430E+01 Ellipticity 0.5134376E-01 Gb(Abramov) 0.2048952E+00 Vb(Abramov) -0.2749233E+00 Hb(Abramov) -0.7002815E-01 Ex_ueg -0.5629108E-01 Ec_ueg -0.8127893E-02 Delta_ex -0.5758274E-01 Delta_ec 0.1402109E-01 Delta_et -0.1862452E+00 Pxc 0.6925668E+01 Qxc -0.4106867E+01 3,-1 50 3 -1 1.902408 2.464388 -0.299276 Rho 0.1331643E+00 |GRAD(Rho)| 0.2076034E-15 GRAD(Rho)x 0.4177058E-16 GRAD(Rho)y -0.1944517E-15 GRAD(Rho)z -0.5952270E-16 Laplacian 0.4999564E+00 (-1/4)Del**2(Rho)) -0.1249891E+00 Diamond 0.8909241E+00 Metallicity 0.4786237E+01 Ellipticity 0.6477933E-01 Gb(Abramov) 0.1830306E+00 Vb(Abramov) -0.2410722E+00 Hb(Abramov) -0.5804154E-01 Ex_ueg -0.5022295E-01 Ec_ueg -0.7374664E-02 Delta_ex -0.5230340E-01 Delta_ec 0.1332561E-01 Delta_et -0.1747855E+00 Pxc 0.6810203E+01 Qxc -0.3925028E+01 3,-1 51 3 -1 0.862711 1.802658 -0.577406 Rho 0.7500769E-01 |GRAD(Rho)| 0.2201401E-14 GRAD(Rho)x 0.2014065E-14 GRAD(Rho)y -0.1615444E-15 GRAD(Rho)z -0.8738492E-15 Laplacian 0.3010592E+00 (-1/4)Del**2(Rho)) -0.7526480E-01 Diamond 0.2602644E+00 Metallicity 0.3053544E+01 Ellipticity 0.2233437E-01 Gb(Abramov) 0.8848060E-01 Vb(Abramov) -0.1016964E+00 Hb(Abramov) -0.1321580E-01 Ex_ueg -0.2336286E-01 Ec_ueg -0.3837916E-02 Delta_ex -0.2737016E-01 Delta_ec 0.8735057E-02 Delta_et -0.1018705E+00 Pxc 0.6087382E+01 Qxc -0.3133369E+01 3,-1 52 3 -1 -2.668751 -1.894996 -0.915578 Rho 0.2290461E+00 |GRAD(Rho)| 0.8988612E-16 GRAD(Rho)x -0.6158268E-16 GRAD(Rho)y -0.2151464E-16 GRAD(Rho)z 0.6184018E-16 Laplacian 0.8310813E+00 (-1/4)Del**2(Rho)) -0.2077703E+00 Diamond 0.2790326E+01 Metallicity 0.7109533E+01 Ellipticity 0.2347516E-01 Gb(Abramov) 0.3847052E+00 Vb(Abramov) -0.5616401E+00 Hb(Abramov) -0.1769349E+00 Ex_ueg -0.1035020E+00 Ec_ueg -0.1368519E-01 Delta_ex -0.9926337E-01 Delta_ec 0.1873098E-01 Delta_et -0.2594621E+00 Pxc 0.7563070E+01 Qxc -0.5299423E+01 3,-1 53 3 +1 0.574630 -2.384548 0.044434 Rho 0.2979896E-01 |GRAD(Rho)| 0.4836835E-14 GRAD(Rho)x 0.1710360E-14 GRAD(Rho)y 0.5661872E-16 GRAD(Rho)z 0.4523985E-14 Laplacian 0.1112336E+00 (-1/4)Del**2(Rho)) -0.2780839E-01 Diamond 0.1355850E-01 Metallicity 0.1774377E+01 Ellipticity -0.2521615E+01 Gb(Abramov) 0.2676269E-01 Vb(Abramov) -0.2571699E-01 Hb(Abramov) 0.1045702E-02 Ex_ueg -0.6823176E-02 Ec_ueg -0.1333242E-02 Delta_ex -0.6825049E-02 Delta_ec 0.1124870E-02 Delta_et -0.1043116E-01 Pxc 0.5117732E+01 Qxc -0.6067410E+01 3,+1 54 3 -1 0.694513 -1.369421 0.343925 Rho 0.6738661E-01 |GRAD(Rho)| 0.2398713E-15 GRAD(Rho)x 0.2396544E-15 GRAD(Rho)y -0.3397237E-17 GRAD(Rho)z 0.9616153E-17 Laplacian 0.2553894E+00 (-1/4)Del**2(Rho)) -0.6384735E-01 Diamond 0.1867032E+00 Metallicity 0.3010923E+01 Ellipticity 0.2624510E-01 Gb(Abramov) 0.7460481E-01 Vb(Abramov) -0.8536227E-01 Hb(Abramov) -0.1075746E-01 Ex_ueg -0.2025271E-01 Ec_ueg -0.3396374E-02 Delta_ex -0.2246226E-01 Delta_ec 0.7202385E-02 Delta_et -0.8171266E-01 Pxc 0.5963039E+01 Qxc -0.3118725E+01 3,-1 55 3 +3 0.767490 -2.384754 0.344051 Rho 0.2870577E-01 |GRAD(Rho)| 0.1094038E-15 GRAD(Rho)x 0.8875501E-16 GRAD(Rho)y -0.5151189E-16 GRAD(Rho)z 0.3792454E-16 Laplacian 0.9324682E-01 (-1/4)Del**2(Rho)) -0.2331170E-01 Diamond 0.3597340E-02 Metallicity 0.1988816E+01 Ellipticity -0.3483533E+00 Gb(Abramov) 0.2326825E-01 Vb(Abramov) -0.2322480E-01 Hb(Abramov) 0.4345426E-04 Ex_ueg -0.6491485E-02 Ec_ueg -0.1277045E-02 Delta_ex -0.5010869E-02 Delta_ec -0.2167742E-03 Delta_et 0.1750788E-02 Pxc 0.5083209E+01 Qxc 0.2311561E+02 3,+3 56 3 -1 0.711138 -2.958250 1.430904 Rho 0.1315763E+00 |GRAD(Rho)| 0.2803471E-15 GRAD(Rho)x 0.2703052E-15 GRAD(Rho)y 0.7321075E-16 GRAD(Rho)z -0.1303075E-16 Laplacian 0.4872621E+00 (-1/4)Del**2(Rho)) -0.1218155E+00 Diamond 0.8515811E+00 Metallicity 0.4813710E+01 Ellipticity 0.3445549E-01 Gb(Abramov) 0.1789411E+00 Vb(Abramov) -0.2360667E+00 Hb(Abramov) -0.5712559E-01 Ex_ueg -0.4942597E-01 Ec_ueg -0.7274780E-02 Delta_ex -0.5077748E-01 Delta_ec 0.1293340E-01 Delta_et -0.1691386E+00 Pxc 0.6794153E+01 Qxc -0.3926074E+01 3,-1 57 3 -1 1.759315 2.043653 -1.811630 Rho 0.2333885E+00 |GRAD(Rho)| 0.6343893E-15 GRAD(Rho)x -0.4781332E-16 GRAD(Rho)y 0.9091035E-16 GRAD(Rho)z -0.6260183E-15 Laplacian 0.8532573E+00 (-1/4)Del**2(Rho)) -0.2133143E+00 Diamond 0.2924109E+01 Metallicity 0.7144944E+01 Ellipticity 0.1364795E-01 Gb(Abramov) 0.3962293E+00 Vb(Abramov) -0.5791444E+00 Hb(Abramov) -0.1829150E+00 Ex_ueg -0.1061266E+00 Ec_ueg -0.1398327E-01 Delta_ex -0.1023766E+00 Delta_ec 0.1906555E-01 Delta_et -0.2640711E+00 Pxc 0.7589538E+01 Qxc -0.5369714E+01 3,-1 58 3 -1 2.780232 -1.422876 0.290513 Rho 0.2312658E+00 |GRAD(Rho)| 0.1187663E-13 GRAD(Rho)x 0.8987494E-14 GRAD(Rho)y 0.3683062E-14 GRAD(Rho)z -0.6834797E-14 Laplacian 0.8717162E+00 (-1/4)Del**2(Rho)) -0.2179291E+00 Diamond 0.2937667E+01 Metallicity 0.6887954E+01 Ellipticity 0.1623224E-01 Gb(Abramov) 0.3954669E+00 Vb(Abramov) -0.5730048E+00 Hb(Abramov) -0.1775379E+00 Ex_ueg -0.1048416E+00 Ec_ueg -0.1383743E-01 Delta_ex -0.1042478E+00 Delta_ec 0.1935983E-01 Delta_et -0.2673251E+00 Pxc 0.7576665E+01 Qxc -0.5384746E+01 3,-1 59 3 -1 -2.661634 2.145003 -0.789942 Rho 0.2303082E+00 |GRAD(Rho)| 0.1333405E-15 GRAD(Rho)x 0.1252254E-15 GRAD(Rho)y 0.4385598E-16 GRAD(Rho)z -0.1322727E-16 Laplacian 0.8271178E+00 (-1/4)Del**2(Rho)) -0.2067795E+00 Diamond 0.2797398E+01 Metallicity 0.7209329E+01 Ellipticity 0.1843275E-01 Gb(Abramov) 0.3863098E+00 Vb(Abramov) -0.5658402E+00 Hb(Abramov) -0.1795304E+00 Ex_ueg -0.1042632E+00 Ec_ueg -0.1377172E-01 Delta_ex -0.9894202E-01 Delta_ec 0.1863167E-01 Delta_et -0.2582368E+00 Pxc 0.7570817E+01 Qxc -0.5310422E+01 3,-1 60 3 -1 -1.725650 -0.783424 -1.163097 Rho 0.1338153E+00 |GRAD(Rho)| 0.6236445E-14 GRAD(Rho)x -0.9789202E-16 GRAD(Rho)y -0.6235057E-14 GRAD(Rho)z -0.8794404E-16 Laplacian 0.5548192E+00 (-1/4)Del**2(Rho)) -0.1387048E+00 Diamond 0.9932418E+00 Metallicity 0.4348152E+01 Ellipticity 0.1839146E-01 Gb(Abramov) 0.1929881E+00 Vb(Abramov) -0.2472715E+00 Hb(Abramov) -0.5428333E-01 Ex_ueg -0.5055058E-01 Ec_ueg -0.7415657E-02 Delta_ex -0.5809656E-01 Delta_ec 0.1474467E-01 Delta_et -0.1935022E+00 Pxc 0.6816737E+01 Qxc -0.3940173E+01 3,-1 61 3 -1 -0.833981 3.359811 1.045533 Rho 0.1512161E+00 |GRAD(Rho)| 0.5400353E-13 GRAD(Rho)x -0.2318507E-13 GRAD(Rho)y -0.5376016E-15 GRAD(Rho)z -0.4877032E-13 Laplacian 0.5593975E+00 (-1/4)Del**2(Rho)) -0.1398494E+00 Diamond 0.1166222E+01 Metallicity 0.5287165E+01 Ellipticity 0.8168097E-01 Gb(Abramov) 0.2164674E+00 Vb(Abramov) -0.2930853E+00 Hb(Abramov) -0.7661799E-01 Ex_ueg -0.5949985E-01 Ec_ueg -0.8521409E-02 Delta_ex -0.6040586E-01 Delta_ec 0.1454399E-01 Delta_et -0.1947109E+00 Pxc 0.6982396E+01 Qxc -0.4153321E+01 3,-1 62 3 +1 1.109211 -2.731276 0.490829 Rho 0.3253641E-01 |GRAD(Rho)| 0.1022155E-16 GRAD(Rho)x 0.8841403E-17 GRAD(Rho)y 0.9853971E-18 GRAD(Rho)z 0.5033748E-17 Laplacian 0.1040138E+00 (-1/4)Del**2(Rho)) -0.2600344E-01 Diamond 0.1125677E-01 Metallicity 0.2196874E+01 Ellipticity -0.1890236E+01 Gb(Abramov) 0.2685667E-01 Vb(Abramov) -0.2770990E-01 Hb(Abramov) -0.8532313E-03 Ex_ueg -0.7671457E-02 Ec_ueg -0.1475165E-02 Delta_ex -0.6310259E-02 Delta_ec 0.6321188E-03 Delta_et -0.5960815E-02 Pxc 0.5200406E+01 Qxc -0.9982711E+01 3,+1 63 3 -1 1.951340 -3.424581 -0.768171 Rho 0.3401644E+00 |GRAD(Rho)| 0.6846005E-14 GRAD(Rho)x -0.6409558E-14 GRAD(Rho)y 0.2391491E-14 GRAD(Rho)z -0.2571199E-15 Laplacian -0.1659860E+01 (-1/4)Del**2(Rho)) 0.4149651E+00 Diamond 0.6240663E+01 Metallicity -0.6881604E+01 Ellipticity 0.2961284E-02 Gb(Abramov) 0.1992942E+00 Vb(Abramov) -0.8135534E+00 Hb(Abramov) -0.6142593E+00 Ex_ueg -0.1753760E+00 Ec_ueg -0.2163929E-01 Delta_ex 0.1693044E+00 Delta_ec 0.5791106E-01 Delta_et -0.1409522E+01 Pxc 0.8104516E+01 Qxc 0.2923524E+01 3,-1 64 3 -1 -1.007231 -1.654997 -0.336336 Rho 0.1302466E+00 |GRAD(Rho)| 0.7624572E-14 GRAD(Rho)x -0.5396630E-14 GRAD(Rho)y -0.9292019E-15 GRAD(Rho)z -0.5305381E-14 Laplacian 0.4763889E+00 (-1/4)Del**2(Rho)) -0.1190972E+00 Diamond 0.8115706E+00 Metallicity 0.4840931E+01 Ellipticity 0.6633706E-01 Gb(Abramov) 0.1754884E+00 Vb(Abramov) -0.2318796E+00 Hb(Abramov) -0.5639117E-01 Ex_ueg -0.4876112E-01 Ec_ueg -0.7191275E-02 Delta_ex -0.4939203E-01 Delta_ec 0.1244118E-01 Delta_et -0.1619988E+00 Pxc 0.6780594E+01 Qxc -0.3970043E+01 3,-1 65 3 -1 0.351174 -4.399145 0.979952 Rho 0.2222585E+00 |GRAD(Rho)| 0.1573995E-14 GRAD(Rho)x -0.6156100E-15 GRAD(Rho)y 0.1447952E-14 GRAD(Rho)z 0.4380854E-16 Laplacian 0.8478604E+00 (-1/4)Del**2(Rho)) -0.2119651E+00 Diamond 0.2714764E+01 Metallicity 0.6628055E+01 Ellipticity 0.2654798E-01 Gb(Abramov) 0.3754628E+00 Vb(Abramov) -0.5389605E+00 Hb(Abramov) -0.1634977E+00 Ex_ueg -0.9943277E-01 Ec_ueg -0.1322132E-01 Delta_ex -0.1003002E+00 Delta_ec 0.1895152E-01 Delta_et -0.2608147E+00 Pxc 0.7520638E+01 Qxc -0.5292461E+01 3,-1 66 3 -1 1.610162 -2.130575 -0.232868 Rho 0.8565017E-01 |GRAD(Rho)| 0.1538023E-15 GRAD(Rho)x -0.1972486E-16 GRAD(Rho)y -0.1286270E-15 GRAD(Rho)z -0.8198262E-16 Laplacian 0.3158872E+00 (-1/4)Del**2(Rho)) -0.7897181E-01 Diamond 0.3239068E+00 Metallicity 0.3630458E+01 Ellipticity 0.6989704E-01 Gb(Abramov) 0.1004319E+00 Vb(Abramov) -0.1218919E+00 Hb(Abramov) -0.2146004E-01 Ex_ueg -0.2788406E-01 Ec_ueg -0.4464328E-02 Delta_ex -0.2966437E-01 Delta_ec 0.9035513E-02 Delta_et -0.1086191E+00 Pxc 0.6245971E+01 Qxc -0.3283086E+01 3,-1 67 3 -1 1.715567 0.669401 -1.117357 Rho 0.1512431E+00 |GRAD(Rho)| 0.8750455E-15 GRAD(Rho)x 0.2109248E-15 GRAD(Rho)y 0.8489032E-15 GRAD(Rho)z 0.2405574E-16 Laplacian 0.5716900E+00 (-1/4)Del**2(Rho)) -0.1429225E+00 Diamond 0.1175874E+01 Metallicity 0.5175019E+01 Ellipticity 0.4499262E-01 Gb(Abramov) 0.2185528E+00 Vb(Abramov) -0.2941830E+00 Hb(Abramov) -0.7563026E-01 Ex_ueg -0.5951401E-01 Ec_ueg -0.8523138E-02 Delta_ex -0.6157603E-01 Delta_ec 0.1457742E-01 Delta_et -0.1945143E+00 Pxc 0.6982640E+01 Qxc -0.4224070E+01 3,-1 68 3 -1 1.912573 0.944616 0.144582 Rho 0.3421518E-01 |GRAD(Rho)| 0.4608140E-15 GRAD(Rho)x 0.1296812E-16 GRAD(Rho)y -0.2039706E-15 GRAD(Rho)z -0.4130101E-15 Laplacian 0.1212185E+00 (-1/4)Del**2(Rho)) -0.3030462E-01 Diamond 0.3262211E-01 Metallicity 0.2049946E+01 Ellipticity 0.3296712E+00 Gb(Abramov) 0.3055689E-01 Vb(Abramov) -0.3080915E-01 Hb(Abramov) -0.2522661E-03 Ex_ueg -0.8203708E-02 Ec_ueg -0.1563011E-02 Delta_ex -0.8790361E-02 Delta_ec 0.3102157E-02 Delta_et -0.2953728E-01 Pxc 0.5248657E+01 Qxc -0.2833629E+01 3,-1 69 3 -1 2.886845 1.610459 -0.940977 Rho 0.2284936E+00 |GRAD(Rho)| 0.2595107E-13 GRAD(Rho)x 0.1352282E-13 GRAD(Rho)y -0.9402350E-14 GRAD(Rho)z 0.2005460E-13 Laplacian 0.8707645E+00 (-1/4)Del**2(Rho)) -0.2176911E+00 Diamond 0.2885764E+01 Metallicity 0.6758276E+01 Ellipticity 0.1665208E-01 Gb(Abramov) 0.3903302E+00 Vb(Abramov) -0.5629692E+00 Hb(Abramov) -0.1726391E+00 Ex_ueg -0.1031693E+00 Ec_ueg -0.1364734E-01 Delta_ex -0.1037713E+00 Delta_ec 0.1934160E-01 Delta_et -0.2666629E+00 Pxc 0.7559665E+01 Qxc -0.5365189E+01 3,-1 70 3 -1 -1.060669 1.808884 -0.201827 Rho 0.1156327E+00 |GRAD(Rho)| 0.1247571E-15 GRAD(Rho)x 0.1247510E-15 GRAD(Rho)y 0.2896853E-18 GRAD(Rho)z -0.1202575E-17 Laplacian 0.4413411E+00 (-1/4)Del**2(Rho)) -0.1103353E+00 Diamond 0.6503984E+00 Metallicity 0.4285223E+01 Ellipticity 0.1001216E+00 Gb(Abramov) 0.1523587E+00 Vb(Abramov) -0.1943822E+00 Hb(Abramov) -0.4202345E-01 Ex_ueg -0.4160633E-01 Ec_ueg -0.6281392E-02 Delta_ex -0.4445502E-01 Delta_ec 0.1182258E-01 Delta_et -0.1508157E+00 Pxc 0.6623744E+01 Qxc -0.3760180E+01 3,-1 71 3 -1 -1.903189 0.834026 -0.745620 Rho 0.1506060E+00 |GRAD(Rho)| 0.5422452E-15 GRAD(Rho)x 0.3005951E-16 GRAD(Rho)y 0.4917670E-15 GRAD(Rho)z 0.2264763E-15 Laplacian 0.6190269E+00 (-1/4)Del**2(Rho)) -0.1547567E+00 Diamond 0.1269385E+01 Metallicity 0.4745778E+01 Ellipticity 0.1091112E-01 Gb(Abramov) 0.2255780E+00 Vb(Abramov) -0.2963993E+00 Hb(Abramov) -0.7082128E-01 Ex_ueg -0.5917997E-01 Ec_ueg -0.8482318E-02 Delta_ex -0.6663115E-01 Delta_ec 0.1584674E-01 Delta_et -0.2114322E+00 Pxc 0.6976863E+01 Qxc -0.4204723E+01 3,-1 72 3 -1 -1.888611 2.448948 0.482150 Rho 0.1228298E+00 |GRAD(Rho)| 0.2171587E-15 GRAD(Rho)x 0.5627348E-16 GRAD(Rho)y -0.2241588E-16 GRAD(Rho)z 0.2085395E-15 Laplacian 0.4656867E+00 (-1/4)Del**2(Rho)) -0.1164217E+00 Diamond 0.7490592E+00 Metallicity 0.4491166E+01 Ellipticity 0.7288737E-01 Gb(Abramov) 0.1647593E+00 Vb(Abramov) -0.2130969E+00 Hb(Abramov) -0.4833762E-01 Ex_ueg -0.4509450E-01 Ec_ueg -0.6727662E-02 Delta_ex -0.4773256E-01 Delta_ec 0.1255745E-01 Delta_et -0.1623219E+00 Pxc 0.6702848E+01 Qxc -0.3801135E+01 3,-1 73 3 -1 1.076989 3.371373 0.621257 Rho 0.1457157E+00 |GRAD(Rho)| 0.1682617E-13 GRAD(Rho)x -0.1496001E-13 GRAD(Rho)y -0.2438608E-14 GRAD(Rho)z 0.7305571E-14 Laplacian 0.5438964E+00 (-1/4)Del**2(Rho)) -0.1359741E+00 Diamond 0.1086032E+01 Metallicity 0.5112197E+01 Ellipticity 0.6833633E-01 Gb(Abramov) 0.2065038E+00 Vb(Abramov) -0.2770335E+00 Hb(Abramov) -0.7052970E-01 Ex_ueg -0.5663178E-01 Ec_ueg -0.8169824E-02 Delta_ex -0.5821846E-01 Delta_ec 0.1429715E-01 Delta_et -0.1904240E+00 Pxc 0.6931824E+01 Qxc -0.4072031E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 58 43 73 44 61 40 60 71 38 35 34 33 56 65 36 30 52 32 64 50 67 69 57 68 51 66 63 49 46 54 47 29 72 59 70 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 10 10 10 10 11 12 12 12 10 5 13 14 21 27 6 12 17 7 9 15 16 22 25 15 18 23 25 13 17 19 20 26 27 10 28 16 17 25 26 12 21 24 27 1.757586 1.764160 1.940798 1.765022 1.927431 2.082926 1.958155 1.913495 3.259292 1.765593 2.387934 1.920499 1.983004 1.772408 2.169546 2.006886 1.762566 1.760474 1.992500 1.976383 1.925122 1.761730 1.754083 2.554923 2.201607 2.172699 0.977473 1.946128 1.982545 2.257273 1.796356 1.760080 2.010310 1.760195 2.032382 1.757614 1.764165 1.941398 1.765027 1.927812 2.082941 1.958569 1.913877 3.282194 1.765606 2.388487 1.920772 1.983338 1.772464 2.169788 2.006927 1.762578 1.760495 1.992871 1.976882 1.925637 1.761767 1.754112 2.558164 2.202081 2.173088 0.977558 1.946455 1.982659 2.257902 1.796414 1.760101 2.010792 1.760222 2.032493 21 23 25 23 23 25 23 23 35 23 27 23 23 22 25 23 21 22 23 25 24 23 22 29 25 25 16 23 23 27 23 21 25 22 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.8320 2.3068 -0.9980 2.2560 -0.8678 2.3833 -0.8600 2.3205 -0.8766 2.4351 -0.8453 2.3779 -1.0078 -0.8662 -0.9992 -0.9970 -0.9775 -0.8483 -0.8308 -0.8425 -1.0014 -0.8739 -0.8629 -0.8573 -1.0949 -0.8880 -1.1411 0.2889 1.9540 2.1162 1.9306 2.1667 1.9522 2.1131 1.9491 2.1421 1.8758 2.1419 1.9565 2.1078 1.9373 1.9522 1.9386 1.9424 1.9471 1.9532 1.9535 1.9567 1.9364 1.9503 1.9552 1.9560 1.9318 1.9579 1.9250 0.6032 4.8454 6.1388 5.0367 6.1425 4.8839 6.1207 4.8798 6.1212 4.9673 6.1079 4.8559 6.1254 5.0372 4.8824 5.0268 5.0205 4.9950 4.8629 4.8454 4.8529 5.0315 4.8933 4.8754 4.8687 5.1317 4.8968 5.1830 0.1079 0.0325 3.4111 0.0308 3.4061 0.0317 3.3552 0.0311 3.3881 0.0336 3.2856 0.0328 3.3613 0.0333 0.0317 0.0337 0.0341 0.0354 0.0322 0.0319 0.0329 0.0335 0.0304 0.0323 0.0326 0.0313 0.0333 0.0331 0.0000 0.0000 14.0272 0.0000 14.0287 0.0000 14.0276 0.0000 14.0280 0.0000 14.0295 0.0000 14.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.878540 2.396940 -0.978469 2.419648 -0.924104 2.444290 -0.927186 2.438233 -0.688218 2.457080 -0.900281 2.431085 -0.992595 -0.924116 -0.994146 -0.990437 -0.964549 -0.903550 -0.897786 -0.891327 -1.004134 -0.926535 -0.904729 -0.905754 -1.047436 -0.933906 -1.056843 0.047365 -0.775142 1.898710 -0.762449 1.916718 -0.818661 1.935149 -0.829180 1.922272 -0.855589 1.933847 -0.799962 1.906045 -0.827908 -0.828658 -0.832705 -0.849508 -0.754920 -0.810141 -0.811090 -0.799629 -0.853160 -0.826767 -0.808634 -0.810506 -0.732697 -0.787479 -0.671536 0.333580 -0.769861 2.012295 -0.827700 1.997980 -0.826601 2.028945 -0.833872 2.015311 -0.910015 2.020801 -0.791628 2.023657 -0.856903 -0.835311 -0.853296 -0.877098 -0.814209 -0.818875 -0.810166 -0.804755 -0.907510 -0.831539 -0.802714 -0.812552 -0.858647 -0.824223 -0.800479 0.368965 1.54873148 -0.75485510 -2.36957824 2.92972293 15.88335638 -17.41276312 -4.89979831 -95.04684051 4.43888581 79.16348412 -193.0534 227.5029 -29.6773 -221.6751 -34.7929 -251.6959 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 0 Mar07-2024 20:34:12 Nodes: 1 Procs: 1 Mar07-2024 20:34:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 20:34:15 Nodes: 1 Procs: 1 Mar07-2024 20:34:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 20:34:17 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -9.20474419 -9.22213820 -9.22927566 -9.23491916 -9.23608319 -9.23839789 -9.24026887 -9.24101784 -9.24241200 -9.24261858 -9.24284927 -9.24297555 -9.24303292 -9.24308811 -9.24308494 -9.24311260 -9.24313241 -9.24305435 -9.24306241 -9.24318322 -9.24327769 -9.24330651 -9.24332659 -9.24334475 -9.24336835 -9.24338533 -9.24339934 -9.24346734 -9.24333952 -9.24318667 -9.24323090 -9.24324123 -9.24318654 -9.24311716 -9.24325395 -9.24312425 -9.24331542 -9.24299594 -9.24307648 -9.24302105 -9.24157811 -9.24278550 -9.24286066 -9.23782895 -9.24283137 -9.24288233 -9.24286238 -9.22456930 -9.24280371 -9.24273068 -9.18175540 -9.24219558 -9.24228868 -9.24238451 -9.19452832 -9.22454376 -9.24203555 -9.24086014 -9.24189515 -9.23424035 -9.24144745 -9.24226239 -9.24236876 -9.24240055 -9.20039679 -9.24208506 -9.24193366 -9.24131102 -9.24138607 -9.24148438 -9.24165500 -9.24183670 -9.24049035 -9.24209630 -9.24227332 -9.24130812 -9.24263326 -9.23825737 -9.24324836 -9.24197280 -9.24350165 -9.24364790 -9.24374974 -9.24385009 -9.24386397 -9.24382843 -9.24397268 -9.24433006 -9.24472640 -9.24496840 -9.24532885 -9.24516910 -9.24591963 -9.24629082 -9.24588202 -9.24576474 -9.24666521 -9.24691727 -9.24712194 -9.24731479 -9.24757988 -9.24788323 -9.24830364 -9.24872334 -9.24912088 -9.24959243 -9.24977387 -9.24977465 -9.24972057 -9.24966905 -9.24972888 -9.24974364 -9.24976213 -9.24979082 -9.24975133 -9.24969314 -9.24968316 -9.24964803 -9.24964604 -9.24965596 GEOMETRY CONVERGED